Fragment molecular orbital calculations containing Mg<sup>2+</sup> ions: PPlase domain of Cyclophilin G
Author:
Affiliation:
1. Department of Computational Science, Graduate School of System Informatics, Kobe University
2. JST PRESTO
3. Graduate School of Pharmaceutical Sciences, Osaka University
Publisher
Chem-Bio Informatics Society
Subject
Biochemistry
Link
https://www.jstage.jst.go.jp/article/cbij/22/0/22_55/_pdf
Reference6 articles.
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2. [2] Fedorov, D.; Kitaura, K. Pair interaction energy decomposition analysis, J. Comput, Chem., 2007, 28, 222–237. doi:10.1002/jcc.20496
3. [3] Takaya, D.; Watanabe, C.; Nagase, S.; Kamisaka, K.; Okiyama, Y.;et al.. FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method, J. Chem. Inf. Model. 2021, 61, 777–794.
4. [4] Tanaka, S.; Mochizuki, Y.; Komeiji, Y.; Fukuzawa, K. Electron-correlated fragment-molecularorbital calculations for biomolecular and nano systems. Phys. Chem. Chem. Phys. 2014, 16, 10310–10344. doi: 10.1039/c4cp00316k
5. [5] Fujita, T.; Fukuzawa, K.; Mochizuki, Y.; Nakano, T.; Tanaka, S. Accuracy of fragmentation in ab initio calculations of hydrated sodium cation, Chem. Phys. Lett. 2009, 478, 295–300.
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